2J4Z
 
 | | Structure of Aurora-2 in complex with PHA-680626 | | Descriptor: | 4-(4-METHYLPIPERAZIN-1-YL)-N-[5-(2-THIENYLACETYL)-1,5-DIHYDROPYRROLO[3,4-C]PYRAZOL-3-YL]BENZAMIDE, ARSENIC, SERINE THREONINE-PROTEIN KINASE 6 | | Authors: | Cameron, A.D, Izzo, G, Storici, P, Rusconi, L, Fancelli, D, Varasi, M, Berta, D, Bindi, S, Forte, B, Severino, D, Tonani, R, Vianello, P. | | Deposit date: | 2006-09-08 | | Release date: | 2006-11-06 | | Last modified: | 2023-12-13 | | Method: | X-RAY DIFFRACTION (2 Å) | | Cite: | 1,4,5,6-tetrahydropyrrolo[3,4-c]pyrazoles: identification of a potent Aurora kinase inhibitor with a favorable antitumor kinase inhibition profile.
J. Med. Chem., 49, 2006
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2BMC
 | | Aurora-2 T287D T288D complexed with PHA-680632 | | Descriptor: | (3E)-N-(2,6-DIETHYLPHENYL)-3-{[4-(4-METHYLPIPERAZIN-1-YL)BENZOYL]IMINO}PYRROLO[3,4-C]PYRAZOLE-5(3H)-CARBOXAMIDE, SERINE THREONINE-PROTEIN KINASE 6 | | Authors: | Cameron, A.D, Izzo, G, Sagliano, A, Rusconi, L, Storici, P, Fancelli, D, Berta, D, Bindi, S, Catana, C, Forte, B, Giordano, P, Mantegani, S, Meroni, M, Moll, J, Pittala, V, Severino, D, Tonani, R, Varasi, M, Vulpetti, A, Vianello, P. | | Deposit date: | 2005-03-11 | | Release date: | 2005-03-17 | | Last modified: | 2024-05-01 | | Method: | X-RAY DIFFRACTION (2.6 Å) | | Cite: | Potent and Selective Aurora Inhibitors Identified by the Expansion of a Novel Scaffold for Protein Kinase Inhibition.
J.Med.Chem., 48, 2005
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2J50
 | | Structure of Aurora-2 in complex with PHA-739358 | | Descriptor: | N-[(3E)-5-[(2R)-2-METHOXY-2-PHENYLACETYL]PYRROLO[3,4-C]PYRAZOL-3(5H)-YLIDENE]-4-(4-METHYLPIPERAZIN-1-YL)BENZAMIDE, SERINE/THREONINE-PROTEIN KINASE 6, SULFATE ION | | Authors: | Cameron, A.D, Izzo, G, Storici, P, Rusconi, L, Fancelli, D, Varasi, M, Berta, D, Bindi, S, Forte, B, Severino, D, Tonani, R, Vianello, P. | | Deposit date: | 2006-09-08 | | Release date: | 2006-11-06 | | Last modified: | 2024-05-08 | | Method: | X-RAY DIFFRACTION (3 Å) | | Cite: | 1,4,5,6-Tetrahydropyrrolo[3,4-C]Pyrazoles: Identification of a Potent Aurora Kinase Inhibitor with a Favorable Antitumor Kinase Inhibition Profile.
J.Med.Chem., 49, 2006
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2XRU
 | | AURORA-A T288E COMPLEXED WITH PHA-828300 | | Descriptor: | 3-({[4-(4-METHYLPIPERAZIN-1-YL)PHENYL]CARBONYL}AMINO)-N-[(1R)-1-PHENYLPROPYL]-1H-THIENO[3,2-C]PYRAZOLE-5-CARBOXAMIDE, SERINE/THREONINE-PROTEIN KINASE 6 | | Authors: | Bindi, S, Fancelli, D, Alli, C, Berta, D, Bertrand, J.A, Cameron, A.D, Cappella, P, Carpinelli, P, Cervi, G, Croci, W, D'Anello, M, Forte, B, LauraGiorgini, M, Marsiglio, A, Moll, J, Pesenti, E, Pittala, V, Pulici, M, Riccardi-Sirtori, F, Roletto, F, Soncini, C, Storici, P, Varasi, M, Volpi, D, Zugnoni, P, Vianello, P. | | Deposit date: | 2010-09-22 | | Release date: | 2010-09-29 | | Last modified: | 2024-05-08 | | Method: | X-RAY DIFFRACTION (2.9 Å) | | Cite: | Thieno[3,2-C]Pyrazoles: A Novel Class of Aurora Inhibitors with Favorable Antitumor Activity.
Bioorg.Med.Chem., 18, 2010
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7K98
 | | Preaminoacylation complex of M. tuberculosis PheRS with cognate precursor tRNA and 5'-O-(N-phenylalanyl)sulfamoyl-adenosine (F-AMS) | | Descriptor: | 5'-O-(L-phenylalanylsulfamoyl)adenosine, CHLORIDE ION, GLYCEROL, ... | | Authors: | Michalska, K, Chang, C, Jedrzejczak, R, Wower, J, Baragana, B, Forte, B, Gilbert, I.H, Joachimiak, A, Center for Structural Genomics of Infectious Diseases (CSGID) | | Deposit date: | 2020-09-28 | | Release date: | 2021-05-12 | | Last modified: | 2023-10-18 | | Method: | X-RAY DIFFRACTION (2.19 Å) | | Cite: | Mycobacterium tuberculosis Phe-tRNA synthetase: structural insights into tRNA recognition and aminoacylation.
Nucleic Acids Res., 49, 2021
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7K9M
 | | Crystal structure of the complex of M. tuberculosis PheRS with cognate precursor tRNA and 5'-O-(N-phenylalanyl)sulfamoyl-adenosine | | Descriptor: | 5'-O-(L-phenylalanylsulfamoyl)adenosine, GLYCEROL, HEXAETHYLENE GLYCOL, ... | | Authors: | Michalska, K, Chang, C, Jedrzejczak, R, Wower, J, Baragana, B, Forte, B, Gilbert, I.H, Joachimiak, A, Center for Structural Genomics of Infectious Diseases (CSGID) | | Deposit date: | 2020-09-29 | | Release date: | 2021-05-12 | | Last modified: | 2023-10-18 | | Method: | X-RAY DIFFRACTION (2.5 Å) | | Cite: | Mycobacterium tuberculosis Phe-tRNA synthetase: structural insights into tRNA recognition and aminoacylation.
Nucleic Acids Res., 49, 2021
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9DRS
 | | Crystal structure of M. tuberculosis PheRS-tRNA complex bound to inhibitor D-116 | | Descriptor: | 1,2-ETHANEDIOL, 1H-benzimidazol-2-amine, 4-(2-HYDROXYETHYL)-1-PIPERAZINE ETHANESULFONIC ACID, ... | | Authors: | Gade, P, Chang, C, Forte, B, Wower, J, Gilbert, I.H, Baragana, B, Michalska, K, Joachimiak, A, Center for Structural Biology of Infectious Diseases (CSBID) | | Deposit date: | 2024-09-26 | | Release date: | 2025-02-12 | | Last modified: | 2025-02-19 | | Method: | X-RAY DIFFRACTION (2.35 Å) | | Cite: | Different chemical scaffolds bind to L-phe site in Mycobacterium tuberculosis Phe-tRNA synthetase.
Eur.J.Med.Chem., 287, 2025
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9DRV
 | | Crystal structure of M. tuberculosis PheRS-tRNA complex bound to inhibitor D-004 | | Descriptor: | 1,2-ETHANEDIOL, 4-(2-HYDROXYETHYL)-1-PIPERAZINE ETHANESULFONIC ACID, ACETATE ION, ... | | Authors: | Gade, P, Chang, C, Forte, B, Wower, J, Gilbert, I.H, Baragana, B, Michalska, K, Joachimiak, A, Center for Structural Biology of Infectious Diseases (CSBID) | | Deposit date: | 2024-09-26 | | Release date: | 2025-02-12 | | Last modified: | 2025-02-19 | | Method: | X-RAY DIFFRACTION (2.46 Å) | | Cite: | Different chemical scaffolds bind to L-phe site in Mycobacterium tuberculosis Phe-tRNA synthetase.
Eur.J.Med.Chem., 287, 2025
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9DSX
 | | Crystal structure of the complex of M. tuberculosis PheRS with cognate precursor tRNA and fragment DDD00107555 | | Descriptor: | 4-(2-HYDROXYETHYL)-1-PIPERAZINE ETHANESULFONIC ACID, ACETATE ION, DIMETHYL SULFOXIDE, ... | | Authors: | Chang, C, Michalska, K, Forte, B, Baragana, B, Gilbert, I.H, Wower, J, Joachimiak, A. | | Deposit date: | 2024-09-30 | | Release date: | 2025-06-04 | | Method: | X-RAY DIFFRACTION (2.05 Å) | | Cite: | Different chemical scaffolds bind to L-phe site in Mycobacterium tuberculosis Phe-tRNA synthetase.
Eur.J.Med.Chem., 287, 2025
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9DTF
 | | Crystal structure of the complex of M. tuberculosis PheRS with cognate precursor tRNA and fragment DDD01008876 | | Descriptor: | (5S)-7-benzyl-1,3,7-triazaspiro[4.4]nonane-2,4-dione, 4-(2-HYDROXYETHYL)-1-PIPERAZINE ETHANESULFONIC ACID, ACETATE ION, ... | | Authors: | Chang, C, Michalska, K, Forte, B, Baragana, B, Gilbert, I.H, Wower, J, Joachimiak, A. | | Deposit date: | 2024-09-30 | | Release date: | 2025-06-04 | | Method: | X-RAY DIFFRACTION (2.45 Å) | | Cite: | Different chemical scaffolds bind to L-phe site in Mycobacterium tuberculosis Phe-tRNA synthetase.
Eur.J.Med.Chem., 287, 2025
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9DRT
 | | Crystal structure of the complex of M. tuberculosis PheRS with cognate precursor tRNA and fragment DDD00805735 | | Descriptor: | 4-(2-HYDROXYETHYL)-1-PIPERAZINE ETHANESULFONIC ACID, ACETATE ION, DIMETHYL SULFOXIDE, ... | | Authors: | Chang, C, Michalska, K, Forte, B, Baragana, B, Gilbert, I.H, Wower, J, Joachimiak, A, Center for Structural Biology of Infectious Diseases (CSBID) | | Deposit date: | 2024-09-26 | | Release date: | 2025-06-04 | | Method: | X-RAY DIFFRACTION (2.51 Å) | | Cite: | Different chemical scaffolds bind to L-phe site in Mycobacterium tuberculosis Phe-tRNA synthetase.
Eur.J.Med.Chem., 287, 2025
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6HCW
 | | Crystal Structure of Lysyl-tRNA Synthetase from Cryptosporidium parvum complexed with L-lysine and a difluoro cyclohexyl chromone ligand | | Descriptor: | 2-AMINO-2-HYDROXYMETHYL-PROPANE-1,3-DIOL, LYSINE, Lysine--tRNA ligase, ... | | Authors: | Robinson, D.A, Baragana, B, Norcross, N, Forte, B, Walpole, C, Gilbert, I.H. | | Deposit date: | 2018-08-16 | | Release date: | 2019-04-03 | | Last modified: | 2024-01-17 | | Method: | X-RAY DIFFRACTION (1.46 Å) | | Cite: | Lysyl-tRNA synthetase as a drug target in malaria and cryptosporidiosis.
Proc.Natl.Acad.Sci.USA, 116, 2019
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6HCV
 | | Crystal Structure of Lysyl-tRNA Synthetase from Plasmodium falciparum complexed with a chromone ligand | | Descriptor: | 6-fluoranyl-~{N}-[(1-oxidanylcyclohexyl)methyl]-4-oxidanylidene-chromene-2-carboxamide, Lysine--tRNA ligase | | Authors: | Robinson, D.A, Baragana, B, Norcross, N, Forte, B, Walpole, C, Gilbert, I.H. | | Deposit date: | 2018-08-16 | | Release date: | 2019-04-03 | | Last modified: | 2024-10-23 | | Method: | X-RAY DIFFRACTION (2.2 Å) | | Cite: | Lysyl-tRNA synthetase as a drug target in malaria and cryptosporidiosis.
Proc.Natl.Acad.Sci.USA, 116, 2019
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6HCU
 | | Crystal Structure of Lysyl-tRNA Synthetase from Plasmodium falciparum bound to a difluoro cyclohexyl chromone ligand | | Descriptor: | 2-AMINO-2-HYDROXYMETHYL-PROPANE-1,3-DIOL, DI(HYDROXYETHYL)ETHER, HISTIDINE, ... | | Authors: | Tamjar, J, Robinson, D.A, Baragana, B, Norcross, N, Forte, B, Walpole, C, Gilbert, I.H. | | Deposit date: | 2018-08-16 | | Release date: | 2019-04-03 | | Last modified: | 2024-10-23 | | Method: | X-RAY DIFFRACTION (1.62 Å) | | Cite: | Lysyl-tRNA synthetase as a drug target in malaria and cryptosporidiosis.
Proc.Natl.Acad.Sci.USA, 116, 2019
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4BL1
 | | Crystal structure of unphosphorylated Maternal Embryonic Leucine zipper Kinase (MELK) in complex with AMP-PNP | | Descriptor: | MATERNAL EMBRYONIC LEUCINE ZIPPER KINASE, PHOSPHOAMINOPHOSPHONIC ACID-ADENYLATE ESTER | | Authors: | Canevari, G, Re-Depaolini, S, Cucchi, U, Forte, B, Carpinelli, P, Bertrand, J.A. | | Deposit date: | 2013-04-30 | | Release date: | 2013-05-08 | | Last modified: | 2023-12-20 | | Method: | X-RAY DIFFRACTION (2.6 Å) | | Cite: | Crystal Structure of Unphosphorylated Maternal Embryonic Leucine Zipper Kinase
To be Published
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4BKZ
 | | Crystal structure of unphosphorylated Maternal Embryonic Leucine zipper Kinase (MELK) in complex with a benzodipyrazole inhibitor | | Descriptor: | MATERNAL EMBRYONIC LEUCINE ZIPPER KINASE, N-(3-aminopropyl)-8-[(3-fluorophenyl)amino]-2,4,5,7-tetrahydropyrazolo[3,4-e]indazole-3-carboxamide | | Authors: | Canevari, G, Re Depaolini, S, Cucchi, U, Forte, B, Carpinelli, P, Bertrand, J.A. | | Deposit date: | 2013-04-30 | | Release date: | 2013-08-21 | | Last modified: | 2023-12-20 | | Method: | X-RAY DIFFRACTION (2.2 Å) | | Cite: | Structural Insight Into Maternal Embryonic Leucine Zipper Kinase (Melk) Conformation and Inhibition Towards Structure- Based Drug Design.
Biochemistry, 52, 2013
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4BKY
 | | Crystal structure of unphosphorylated Maternal Embryonic Leucine zipper Kinase (MELK) in complex with pyrrolopyrazole inhibitor | | Descriptor: | 3'-{[(4-bromo-1-methyl-1H-pyrrol-2-yl)carbonyl]amino}-N-[(1S)-1-phenyl-2-(pyrrolidin-1-yl)ethyl]-1',4'-dihydro-5'H-spiro[cyclopropane-1,6'-pyrrolo[3,4-c]pyrazole]-5'-carboxamide, MATERNAL EMBRYONIC LEUCINE ZIPPER KINASE, UNKNOWN ATOM OR ION | | Authors: | Canevari, G, Re Depaolini, S, Cucchi, U, Forte, B, Carpinelli, P, Bertrand, J.A. | | Deposit date: | 2013-04-30 | | Release date: | 2013-08-21 | | Last modified: | 2023-12-20 | | Method: | X-RAY DIFFRACTION (1.83 Å) | | Cite: | Structural Insight Into Maternal Embryonic Leucine Zipper Kinase (Melk) Conformation and Inhibition Towards Structure- Based Drug Design.
Biochemistry, 52, 2013
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5A00
 | | Structure of human PARP1 catalytic domain bound to an isoindolinone inhibitor | | Descriptor: | 2-[1-(4,4-Difluorocyclohexyl)-piperidin-4-yl]-6-fluoro-3-oxo-2,3-dihydro-1H-isoindole-4-carboxamide, POLY [ADP-RIBOSE] POLYMERASE 1, SULFATE ION | | Authors: | Casale, E, Fasolini, M, Papeo, G, Posteri, H, Borghi, D, Busel, A.A, Caprera, F, Ciomei, M, Cirla, A, Corti, E, DAnello, M, Fasolini, M, Felder, E.R, Forte, B, Galvani, A, Isacchi, A, Khvat, A, Krasavin, M.Y, Lupi, R, Orsini, P, Perego, R, Pesenti, E, Pezzetta, D, Rainoldi, S, RiccardiSirtori, F, Scolaro, A, Sola, F, Zuccotto, F, Donati, D, Montagnoli, A. | | Deposit date: | 2015-04-15 | | Release date: | 2015-08-12 | | Last modified: | 2024-05-08 | | Method: | X-RAY DIFFRACTION (2.75 Å) | | Cite: | Discovery of 2-[1-(4,4-Difluorocyclohexyl)Piperidin-4-Yl]-6-Fluoro-3-Oxo-2,3-Dihydro-1H-Isoindole-4-Carboxamide (Nms-P118): A Potent, Orally Available and Highly Selective Parp- 1 Inhibitor for Cancer Therapy.
J.Med.Chem., 58, 2015
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4ZZZ
 | | Structure of human PARP1 catalytic domain bound to an isoindolinone inhibitor | | Descriptor: | 2-(3-methoxypropyl)-3-oxo-2,3-dihydro-1H-isoindole-4-carboxamide, GLYCEROL, POLY [ADP-RIBOSE] POLYMERASE 1, ... | | Authors: | Casale, E, Fasolini, M, Papeo, G, Posteri, H, Borghi, D, Busel, A.A, Caprera, F, Ciomei, M, Cirla, A, Corti, E, DAnello, M, Fasolini, M, Felder, E.R, Forte, B, Galvani, A, Isacchi, A, Khvat, A, Krasavin, M.Y, Lupi, R, Orsini, P, Perego, R, Pesenti, E, Pezzetta, D, Rainoldi, S, RiccardiSirtori, F, Scolaro, A, Sola, F, Zuccotto, F, Donati, D, Montagnoli, A. | | Deposit date: | 2015-04-15 | | Release date: | 2015-08-12 | | Last modified: | 2024-05-08 | | Method: | X-RAY DIFFRACTION (1.9 Å) | | Cite: | Discovery of 2-[1-(4,4-Difluorocyclohexyl)Piperidin-4-Yl]-6-Fluoro-3-Oxo-2,3-Dihydro-1H-Isoindole-4-Carboxamide (Nms-P118): A Potent, Orally Available and Highly Selective Parp- 1 Inhibitor for Cancer Therapy.
J.Med.Chem., 58, 2015
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4ZZX
 | | Structure of PARP2 catalytic domain bound to an isoindolinone inhibitor | | Descriptor: | 2-(3-methoxypropyl)-3-oxo-2,3-dihydro-1H-isoindole-4-carboxamide, POLY [ADP-RIBOSE] POLYMERASE 2 | | Authors: | Casale, E, Fasolini, M, Papeo, G, Posteri, H, Borghi, D, Busel, A.A, Caprera, F, Ciomei, M, Cirla, A, Corti, E, DAnello, M, Fasolini, M, Felder, E.R, Forte, B, Galvani, A, Isacchi, A, Khvat, A, Krasavin, M.Y, Lupi, R, Orsini, P, Perego, R, Pesenti, E, Pezzetta, D, Rainoldi, S, RiccardiSirtori, F, Scolaro, A, Sola, F, Zuccotto, F, Donati, D, Montagnoli, A. | | Deposit date: | 2015-04-15 | | Release date: | 2015-08-12 | | Last modified: | 2024-01-10 | | Method: | X-RAY DIFFRACTION (1.65 Å) | | Cite: | Discovery of 2-[1-(4,4-Difluorocyclohexyl)Piperidin-4-Yl]-6-Fluoro-3-Oxo-2,3-Dihydro-1H-Isoindole-4-Carboxamide (Nms-P118): A Potent, Orally Available and Highly Selective Parp- 1 Inhibitor for Cancer Therapy.
J.Med.Chem., 58, 2015
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4ZZY
 | | Structure of human PARP2 catalytic domain bound to an isoindolinone inhibitor | | Descriptor: | 2-[1-(4,4-Difluorocyclohexyl)-piperidin-4-yl]-6-fluoro-3-oxo-2,3-dihydro-1H-isoindole-4-carboxamide, POLY [ADP-RIBOSE] POLYMERASE 2 | | Authors: | Casale, E, Fasolini, M, Papeo, G, Posteri, H, Borghi, D, Busel, A.A, Caprera, F, Ciomei, M, Cirla, A, Corti, E, DAnello, M, Fasolini, M, Felder, E.R, Forte, B, Galvani, A, Isacchi, A, Khvat, A, Krasavin, M.Y, Lupi, R, Orsini, P, Perego, R, Pesenti, E, Pezzetta, D, Rainoldi, S, RiccardiSirtori, F, Scolaro, A, Sola, F, Zuccotto, F, Donati, D, Montagnoli, A. | | Deposit date: | 2015-04-15 | | Release date: | 2015-08-12 | | Last modified: | 2024-01-10 | | Method: | X-RAY DIFFRACTION (2.2 Å) | | Cite: | Discovery of 2-[1-(4,4-Difluorocyclohexyl)Piperidin-4-Yl]-6-Fluoro-3-Oxo-2,3-Dihydro-1H-Isoindole-4-Carboxamide (Nms-P118): A Potent, Orally Available and Highly Selective Parp- 1 Inhibitor for Cancer Therapy.
J.Med.Chem., 58, 2015
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6AGT
 | | Crystal structure of PfKRS complexed with chromone inhibitor | | Descriptor: | COBALT (II) ION, FORMIC ACID, LYSINE, ... | | Authors: | Yogavel, M, Sharma, A, Sharma, A, Baragana, B, Walpole, C. | | Deposit date: | 2018-08-14 | | Release date: | 2019-03-13 | | Last modified: | 2023-11-22 | | Method: | X-RAY DIFFRACTION (1.953 Å) | | Cite: | Lysyl-tRNA synthetase as a drug target in malaria and cryptosporidiosis.
Proc. Natl. Acad. Sci. U.S.A., 116, 2019
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8S00
 | | CpKRS complexed with lysine and an inhibitor | | Descriptor: | 2-AMINO-2-HYDROXYMETHYL-PROPANE-1,3-DIOL, 6-oxidanyl-~{N}-[(1-oxidanylcyclohexyl)methyl]-4-oxidanylidene-chromene-2-carboxamide, GLYCEROL, ... | | Authors: | Dawson, A, Baragana, B, Caldwell, N. | | Deposit date: | 2024-02-13 | | Release date: | 2024-11-06 | | Last modified: | 2025-07-09 | | Method: | X-RAY DIFFRACTION (2 Å) | | Cite: | Cryptosporidium lysyl-tRNA synthetase inhibitors define the interplay between solubility and permeability required to achieve efficacy.
Sci Transl Med, 16, 2024
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4WI1
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4Q15
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